Detailed Description

Object used to hold a set of restraints.

RestraintSets allow one to define a tree of restraints and to weight various restraints. Upon evaluation, all of the restraints in RestraintSets that have been added to the model are evaluated using the provided weight (weights are multiplicative when RestraintSets are nested).

If the weight is 0, the restraints are not evaluated.

Note: Restraints can belong to multiple RestraintSets. The total effect is simply one of adding up the weights.

Advanced:

Talk to Daniel if you want to inherit from RestraintSet.

Definition at line 41 of file RestraintSet.h.

Public Member Functions
	RestraintSet (Model *m, double weight, const std::string &name="RestraintSet %1%")
	Create an empty set that is registered with the model. More...

	RestraintSet (Model *m, const std::string &name="RestraintSet %1%")
	Create an empty set that is registered with the model. More...

	RestraintSet (const RestraintsTemp &rs, double weight, const std::string &name="RestraintSet %1%")
	Create a set that is registered with the model. More...

double	get_last_score () const override

std::pair< RestraintsTemp, RestraintSetsTemp >	get_non_sets_and_sets () const
	Divide the list of contained restraints into non-sets and sets. More...

virtual std::string	get_type_name () const override

virtual ::IMP::VersionInfo	get_version_info () const override
	Get information about the module and version of the object. More...

double	unprotected_evaluate (DerivativeAccumulator *da) const override
	Return the unweighted score for the restraint. More...

Public Member Functions inherited from IMP::Restraint
	Restraint (Model *m, std::string name)
	Create a restraint and register it with the model. More...

	Restraint ()
	Default constructor. More...

Restraint *	create_current_decomposition () const
	Decompose this restraint into constituent terms for the current conf. More...

Restraint *	create_decomposition () const
	Decompose this restraint into constituent terms. More...

virtual ScoringFunction *	create_scoring_function (double weight=1.0, double max=NO_MAX) const
	Create a scoring function with only this restraint. More...

virtual RestraintInfo *	get_dynamic_info () const

bool	get_is_aggregate () const
	Return whether this restraint wraps a number of other restraints. More...

double	get_last_last_score () const
	Get the unweighted score from the last-but-one time it was evaluated. More...

double	get_score () const

virtual RestraintInfo *	get_static_info () const

bool	get_was_good () const

double	evaluate (bool calc_derivs) const

double	evaluate_moved (bool calc_derivs, const ParticleIndexes &moved_pis, const ParticleIndexes &reset_pis) const

double	evaluate_moved_if_below (bool calc_derivatives, const ParticleIndexes &moved_pis, const ParticleIndexes &reset_pis, double max) const

double	evaluate_moved_if_good (bool calc_derivatives, const ParticleIndexes &moved_pis, const ParticleIndexes &reset_pis) const

double	evaluate_if_good (bool calc_derivatives) const

double	evaluate_if_below (bool calc_derivatives, double max) const

virtual double	unprotected_evaluate_moved (DerivativeAccumulator *da, const ParticleIndexes &moved_pis, const ParticleIndexes &reset_pis) const
	Return the unweighted score, taking moving particles into account. More...

virtual double	unprotected_evaluate_if_good (DerivativeAccumulator *da, double max) const

virtual double	unprotected_evaluate_if_below (DerivativeAccumulator *da, double max) const
	The function calling this will treat any score >= max as bad. More...

virtual double	unprotected_evaluate_moved_if_below (DerivativeAccumulator *da, const ParticleIndexes &moved_pis, const ParticleIndexes &reset_pis, double max) const

virtual double	unprotected_evaluate_moved_if_good (DerivativeAccumulator *da, const ParticleIndexes &moved_pis, const ParticleIndexes &reset_pis, double max) const

void	set_weight (Float weight)

Float	get_weight () const

double	get_maximum_score () const

void	set_maximum_score (double s)

Public Member Functions inherited from IMP::ModelObject
	ModelObject (Model *m, std::string name)

bool	get_has_dependencies () const
	Return whether this object has dependencies computed. More...

bool	get_has_required_score_states () const
	Return whether score states are computed. More...

ModelObjectsTemp	get_inputs () const

ModelObjectsTemps	get_interactions () const
	Get the interacting sets induced by this ModelObject. More...

Model *	get_model () const

ModelObjectsTemp	get_outputs () const

const ScoreStatesTemp &	get_required_score_states () const
	Get the score states that are ancestors of this in the dependency graph. More...

void	set_has_dependencies (bool tf)
	Either invalidate the dependencies or ensure they are correct. More...

void	set_has_required_score_states (bool tf)
	Compute the required score states. More...

Public Member Functions inherited from IMP::Object
virtual void	clear_caches ()

CheckLevel	get_check_level () const

LogLevel	get_log_level () const

void	set_check_level (CheckLevel l)

void	set_log_level (LogLevel l)
	Set the logging level used in this object. More...

void	set_was_used (bool tf) const

void	show (std::ostream &out=std::cout) const

const std::string &	get_name () const

void	set_name (std::string name)

Methods to control the nested Restraint objects
This container manages a set of Restraint objects. To manipulate the stored set use the methods below.
list	restraints
	A Python list of Restraints More...

void	remove_restraint (Restraint *d)

void	remove_restraints (const Restraints &d)

void	set_restraints (const Restraints &ps)

void	set_restraints_order (const Restraints &objs)

unsigned int	add_restraint (Restraint *obj)

void	add_restraints (const Restraints &objs)

void	clear_restraints ()

unsigned int	get_number_of_restraints () const

bool	get_has_restraints ()

Restraint *	get_restraint (unsigned int i) const

Restraints	get_restraints () const

void	erase_restraint (unsigned int i)

void	reserve_restraints (unsigned int sz)

Additional Inherited Members
Protected Member Functions inherited from IMP::Restraint
virtual void	do_add_score_and_derivatives (ScoreAccumulator sa) const

virtual void	do_add_score_and_derivatives_moved (ScoreAccumulator sa, const ParticleIndexes &moved_pis, const ParticleIndexes &reset_pis) const

virtual Restraints	do_create_current_decomposition () const

virtual Restraints	do_create_decomposition () const

ModelObjectsTemp	do_get_outputs () const override

Protected Member Functions inherited from IMP::ModelObject
virtual ModelObjectsTemp	do_get_inputs () const =0

virtual ModelObjectsTemps	do_get_interactions () const

virtual void	handle_set_has_required_score_states (bool)

Protected Member Functions inherited from IMP::Object
	Object (std::string name)
	Construct an object with the given name. More...

virtual void	do_destroy ()

Protected Attributes inherited from IMP::Restraint
bool	is_aggregate_

Constructor & Destructor Documentation

IMP::RestraintSet::RestraintSet	(	Model *	m,
		double	weight,
		const std::string &	name = `"RestraintSet %1%"`
	)

Create an empty set that is registered with the model.

IMP::RestraintSet::RestraintSet	(	Model *	m,
		const std::string &	name = `"RestraintSet %1%"`
	)

Create an empty set that is registered with the model.

IMP::RestraintSet::RestraintSet	(	const RestraintsTemp &	rs,
		double	weight,
		const std::string &	name = `"RestraintSet %1%"`
	)

Create a set that is registered with the model.

Member Function Documentation

double IMP::RestraintSet::get_last_score ( ) const

overridevirtual

Return the (unweighted) score for this restraint last time it was evaluated.

Note: If some sort of special evaluation (eg Model::evaluate_if_good()) was the last call, the score, if larger than the max, is not accurate.

Reimplemented from IMP::Restraint.

std::pair<RestraintsTemp, RestraintSetsTemp> IMP::RestraintSet::get_non_sets_and_sets ( ) const

Divide the list of contained restraints into non-sets and sets.

Returns: a list of all contained Restraints that are not also RestraintSets, and another list of contained RestraintSets.

virtual ::IMP::VersionInfo IMP::RestraintSet::get_version_info ( ) const

overridevirtual

Get information about the module and version of the object.

Reimplemented from IMP::Object.

Reimplemented in IMP::pmi::CrossLinkRestraintSet, and IMP::isd::LogWrapper.

Definition at line 68 of file RestraintSet.h.

double IMP::RestraintSet::unprotected_evaluate ( DerivativeAccumulator * da ) const

overridevirtual

Return the unweighted score for the restraint.

Reimplemented from IMP::Restraint.

Member Data Documentation

list IMP::RestraintSet::restraints

A Python list of Restraints

Note: This class member is only available in Python.

Definition at line 77 of file RestraintSet.h.

The documentation for this class was generated from the following file:

RestraintSet.h

Detailed Description

Public Member Functions

Methods to control the nested Restraint objects

Additional Inherited Members

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation